4-hydroxy-3-[(4S)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid

C22H30O4 — CID 163093579

About 4-hydroxy-3-[(4S)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid

4-hydroxy-3-[(4S)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid (PubChem CID 163093579) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 4-hydroxy-3-[(4S)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid.

Molecular Properties

• Compound Name: 4-hydroxy-3-[(4S)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid
• PubChem CID: 163093579
• Molecular Formula: C22H30O4
• Molecular Weight: 358.48 g/mol
• Exact Mass: 358.21
• IUPAC Name: 4-hydroxy-3-[(4S)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid
• SMILES: CC(C)=CCCC(C)=CC[C@H](O)C(C)=CCc1cc(C(=O)O)ccc1O
• InChI: InChI=1S/C22H30O4/c1-15(2)6-5-7-16(3)8-12-20(23)17(4)9-10-18-14-19(22(25)26)11-13-21(18)24/h6,8-9,11,13-14,20,23-24H,5,7,10,12H2,1-4H3,(H,25,26)/t20-/m0/s1
• InChIKey: LSQRGMPMJOCLHX-FQEVSTJZSA-N
• XLogP: 5.02
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.48
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4S)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid?

The IUPAC name of 4-hydroxy-3-[(4S)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid (CID 163093579) is 4-hydroxy-3-[(4S)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid.

What is the SMILES notation for 4-hydroxy-3-[(4S)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid?

The canonical SMILES for 4-hydroxy-3-[(4S)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid is CC(C)=CCCC(C)=CC[C@H](O)C(C)=CCc1cc(C(=O)O)ccc1O.

What is the InChIKey of 4-hydroxy-3-[(4S)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid?

The InChIKey is LSQRGMPMJOCLHX-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H30O4/c1-15(2)6-5-7-16(3)8-12-20(23)17(4)9-10-18-14-19(22(25)26)11-13-21(18)24/h6,8-9,11,13-14,20,23-24H,5,7,10,12H2,1-4H3,(H,25,26)/t20-/m0/s1.

What are the key properties of 4-hydroxy-3-[(4S)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid?

4-hydroxy-3-[(4S)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid has a molecular weight of 358.48 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-[(4S)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid is sourced from PubChem (CID 163093579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).